4-(3-aminoazetidin-1-yl)-N,N-dimethyl-3-nitrobenzamide

C12H16N4O3 — CID 82992525

IUPAC4-(3-aminoazetidin-1-yl)-N,N-dimethyl-3-nitrobenzamide
SMILESCN(C)C(=O)c1ccc(N2CC(N)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O3/c1-14(2)12(17)8-3-4-10(11(5-8)16(18)19)15-6-9(13)7-15/h3-5,9H,6-7,13H2,1-2H3
InChIKeyKSMNYFDNIJHDDZ-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.44
Rot. Bonds3

About 4-(3-aminoazetidin-1-yl)-N,N-dimethyl-3-nitrobenzamide

4-(3-aminoazetidin-1-yl)-N,N-dimethyl-3-nitrobenzamide (PubChem CID 82992525) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-(3-aminoazetidin-1-yl)-N,N-dimethyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(3-aminoazetidin-1-yl)-N,N-dimethyl-3-nitrobenzamide
PubChem CID82992525
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name4-(3-aminoazetidin-1-yl)-N,N-dimethyl-3-nitrobenzamide
SMILESCN(C)C(=O)c1ccc(N2CC(N)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N4O3/c1-14(2)12(17)8-3-4-10(11(5-8)16(18)19)15-6-9(13)7-15/h3-5,9H,6-7,13H2,1-2H3
InChIKeyKSMNYFDNIJHDDZ-UHFFFAOYSA-N
XLogP0.44
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 25347780
3-(3,4-dihydroxypyrrolidin-1-yl)-N,N-dimethyl-4-nitrobenzamide
CID 106673469
1-(4-fluoro-2-nitrophenyl)azetidin-3-amine
CID 65249693
1-(4-bromo-2-nitrophenyl)azetidin-3-amine
CID 65250097
4-(3-hydroxyazetidin-1-yl)-3-nitrobenzamide
CID 63282677
N-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 46401358
4-hydroxy-N,N-dimethyl-3-nitrobenzamide
CID 82993461
3-(3-aminocyclobutyl)oxy-N,N-dimethyl-4-nitrobenzamide
CID 82989033
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 98752248
2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid
CID 119346119
[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 119413117
(3-aminopiperidin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride
CID 119381387

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoazetidin-1-yl)-N,N-dimethyl-3-nitrobenzamide?
The IUPAC name of 4-(3-aminoazetidin-1-yl)-N,N-dimethyl-3-nitrobenzamide (CID 82992525) is 4-(3-aminoazetidin-1-yl)-N,N-dimethyl-3-nitrobenzamide.
What is the SMILES notation for 4-(3-aminoazetidin-1-yl)-N,N-dimethyl-3-nitrobenzamide?
The canonical SMILES for 4-(3-aminoazetidin-1-yl)-N,N-dimethyl-3-nitrobenzamide is CN(C)C(=O)c1ccc(N2CC(N)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-aminoazetidin-1-yl)-N,N-dimethyl-3-nitrobenzamide?
The InChIKey is KSMNYFDNIJHDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-14(2)12(17)8-3-4-10(11(5-8)16(18)19)15-6-9(13)7-15/h3-5,9H,6-7,13H2,1-2H3.
What are the key properties of 4-(3-aminoazetidin-1-yl)-N,N-dimethyl-3-nitrobenzamide?
4-(3-aminoazetidin-1-yl)-N,N-dimethyl-3-nitrobenzamide has a molecular weight of 264.28 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoazetidin-1-yl)-N,N-dimethyl-3-nitrobenzamide is sourced from PubChem (CID 82992525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).